5-(4-chlorophenyl)sulfonyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidine

C19H15ClN2O4S — CID 2823054

IUPAC5-(4-chlorophenyl)sulfonyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidine
SMILESCc1nc(C2COc3ccccc3O2)ncc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN2O4S/c1-12-18(27(23,24)14-8-6-13(20)7-9-14)10-21-19(22-12)17-11-25-15-4-2-3-5-16(15)26-17/h2-10,17H,11H2,1H3
InChIKeyIAIBHUAXCGUPJA-UHFFFAOYSA-N
MW402.86 g/mol
LogP3.78
Rot. Bonds3

About 5-(4-chlorophenyl)sulfonyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidine

5-(4-chlorophenyl)sulfonyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidine (PubChem CID 2823054) has the molecular formula C19H15ClN2O4S and a molecular weight of 402.86 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfonyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidine.

Molecular Properties

Compound Name5-(4-chlorophenyl)sulfonyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidine
PubChem CID2823054
Molecular FormulaC19H15ClN2O4S
Molecular Weight402.86 g/mol
Exact Mass402.04
IUPAC Name5-(4-chlorophenyl)sulfonyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidine
SMILESCc1nc(C2COc3ccccc3O2)ncc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN2O4S/c1-12-18(27(23,24)14-8-6-13(20)7-9-14)10-21-19(22-12)17-11-25-15-4-2-3-5-16(15)26-17/h2-10,17H,11H2,1H3
InChIKeyIAIBHUAXCGUPJA-UHFFFAOYSA-N
XLogP3.78
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)sulfonyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidine?
The IUPAC name of 5-(4-chlorophenyl)sulfonyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidine (CID 2823054) is 5-(4-chlorophenyl)sulfonyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidine.
What is the SMILES notation for 5-(4-chlorophenyl)sulfonyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidine?
The canonical SMILES for 5-(4-chlorophenyl)sulfonyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidine is Cc1nc(C2COc3ccccc3O2)ncc1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)sulfonyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidine?
The InChIKey is IAIBHUAXCGUPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O4S/c1-12-18(27(23,24)14-8-6-13(20)7-9-14)10-21-19(22-12)17-11-25-15-4-2-3-5-16(15)26-17/h2-10,17H,11H2,1H3.
What are the key properties of 5-(4-chlorophenyl)sulfonyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidine?
5-(4-chlorophenyl)sulfonyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidine has a molecular weight of 402.86 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfonyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidine is sourced from PubChem (CID 2823054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).